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CAS Number: 22644-96-8



MOL FOR: C16 H30 O1

MOL WT : 238.42

------------------------------ EPI SUMMARY (v4.10) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 6.49

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 319.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 43.53 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00048 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0639 (Modified Grain method)

Subcooled liquid VP: 0.000707 mm Hg (25 deg C, Mod-Grain method)

: 0.0943 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 0.07787

log Kow used: 6.49 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.17304 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Aldehydes

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.68E-003 atm-m3/mole (1.70E+002 Pa-m3/mole)

Group Method: 1.44E-003 atm-m3/mole (1.46E+002 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.934E-003 atm-m3/mole (1.959E+002 Pa-m3/mole)

VP: 0.00048 mm Hg (source: MPBPVP)

WS: 0.0779 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 6.49 (KowWin est)

Log Kaw used: -1.163 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.653

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0271

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9930 (weeks )

Biowin4 (Primary Survey Model) : 3.9695 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0200

Biowin6 (MITI Non-Linear Model): 0.9738

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7262

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.0943 Pa (0.000707 mm Hg)

Log Koa (Koawin est ): 7.653

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.18E-005

Octanol/air (Koa) model: 1.1E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00115

Mackay model : 0.00254

Octanol/air (Koa) model: 0.000882

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 52.6494 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 55.2334 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.438 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.324 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.00184 (Junge-Pankow, Mackay avg)

0.000882 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2407 L/kg (MCI method)

Log Koc: 3.381 (MCI method)

Koc : 1.93E+004 L/kg (Kow method)

Log Koc: 4.286 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.578 (BCF = 378.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8612 days (HL = 7.265 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.229 (BCF = 1693)

Log BAF Arnot-Gobas method (upper trophic) = 4.100 (BAF = 1.258e+004)

log Kow used: 6.49 (estimated)

Volatilization from Water:

Henry LC: 0.00144 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.203 hours

Half-Life from Model Lake : 153.5 hours (6.396 days)

Removal In Wastewater Treatment:

Total removal: 93.48 percent

Total biodegradation: 0.77 percent

Total sludge adsorption: 92.34 percent

Total to Air: 0.37 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.82 4.8 1000

Water 17.9 360 1000

Soil 80 720 1000

Sediment 1.21 3.24e+003 0

Persistence Time: 390 hr

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